The ReaxFF reactive force-field: development, applications and future directions

• Simulating H$$^+$$, O$$^{2-}$$ and Sr$$^{2+}$$ transport in SrTiO$$_3$$ with a machine-learning potential

  2025 Journal of Materials Science Materials in Energy article Materials Science Machine Learning in Materials Science Open access

  1

  citations
• Atomic Insights into Oxygen Vacancy Generation of Titania Nanoparticles via High-Temperature Gas-Phase Synthesis Routes

  2025 Chemistry of Materials article Energy TiO2 Photocatalysis and Solar Cells

  2

  citations
• Covalent Benzenesulfonic Functionalization of a Graphene Nanopore for Enhanced and Selective Proton Transport

  2024 The Journal of Physical Chemistry C article Engineering Nanopore and Nanochannel Transport Studies Open access

  5

  citations
• Observation of Josephson harmonics in tunnel junctions

  2024 Nature Physics article Computer Science Quantum Information and Cryptography Open access cited by 2 patents

  72

  citations
• Automatic Potential Energy Surface Exploration by Accelerated Reactive Molecular Dynamics Simulations: From Pyrolysis to Oxidation Chemistry

  2023 The Journal of Physical Chemistry A article Chemistry Advanced Physical and Chemical Molecular Interactions

  11

  citations
• Automatic potential energy surface exploration by accelerated reactive MD simulations: from pyrolysis to oxidation chemistry

  2023 ChemRxiv preprint Chemical Engineering Advanced Combustion Engine Technologies Open access

  0

  citations
• A computational view on nanomaterial intrinsic and extrinsic features for nanosafety and sustainability

  2023 Materials Today article Materials Science Machine Learning in Materials Science Open access

  59

  citations
• A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development

  2022 ChemPhysChem article Physics and Astronomy Advanced Chemical Physics Studies Open access

  2

  citations
• Molecular-based asphalt oxidation reaction mechanism and aging resistance optimization strategies based on quantum chemistry

  2022 Materials & Design article Engineering Asphalt Pavement Performance Evaluation Open access

  75

  citations
• Atomic insights into mechanisms of carbon coating on titania nanoparticle during flame synthesis

  2022 Carbon article Chemical Engineering Advanced Combustion Engine Technologies Open access

  11

  citations
• Thermal Desorption of Interstellar Ices: A Review on the Controlling Parameters and Their Implications from Snowlines to Chemical Complexity

  2022 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access

  181

  citations
• Atomic Insights into Mechanisms of Carbon Coating on Titania Nanoparticle During Flame Synthesis

  2022 SSRN Electronic Journal preprint Chemical Engineering Advanced Combustion Engine Technologies Open access

  0

  citations
• Thermal Desorption of Interstellar Ices:A Review on the Controlling Parameters and Their Implications from Snowlines to Chemical Complexity

  2022 arXiv (Cornell University) preprint Physics and Astronomy Astrophysics and Star Formation Studies Open access

  112

  citations
• Accurate Simulations of the Reaction of H2on a Curved Pt Crystal through Machine Learning

  2021 The Journal of Physical Chemistry Letters article Materials Science Machine Learning in Materials Science Open access

  15

  citations
• A moiré theory for probing grain boundary structure in graphene

  2021 Acta Materialia article Materials Science Graphene research and applications Open access

  6

  citations
• Molecular dynamics simulation of nanoindentation in Al and Fe: On the influence of system characteristics

  2021 Applied Surface Science article Engineering Metal and Thin Film Mechanics cited by 1 patent

  103

  citations

16 results